Tomoyuki Obuchi

Chuang Ma, Qianying Liu, Tomoyuki Obuchi et al.

Multimodal large language models (MLLMs) remain unreliable on spatial multiple-choice questions, and their failures are often attributed to poorly attended visual information. In this work, we identify a complementary failure mode, spatial lexical bias: adding a spatial relation word to the answer options can attract the model's decision and make the newly added option likely to be selected. Using nine open-weight MLLMs, we show that this phenomenon is widely observed. In particular, models can answer a binary spatial question correctly, yet consistently select an incorrect third spatial option once it is added to the answer set. We isolate such binary-stable but ternary-fragile cases as diagnostic examples and leverage mechanistic interpretability tools, revealing that a substantial part of the failure instead originates on the language side rather than the visual side: visual attention analyses and residual-stream probes show the correct spatial relation remains internally available on these failures, while irrelevant-option controls, activation patching, and sparse component interventions trace the bias to specific LLM-side channels and neurons. Based on this finding, we show that a lightweight LLM-only DPO update on tiny single-object-pair synthetic data mitigates the bias, lifting four-way robust accuracy by up to 100 points on synthetic data, and by 68.0, 32.6, and 20.1 points on broader evaluation datasets WhatsUp, SpatialMQA-Direct, and VSR.

Koki Okajima, Tomoyuki Obuchi

Transfer learning techniques aim to leverage information from multiple related datasets to enhance prediction quality against a target dataset. Such methods have been adopted in the context of high-dimensional sparse regression, and some Lasso-based algorithms have been invented: Trans-Lasso and Pretraining Lasso are such examples. These algorithms require the statistician to select hyperparameters that control the extent and type of information transfer from related datasets. However, selection strategies for these hyperparameters, as well as the impact of these choices on the algorithm's performance, have been largely unexplored. To address this, we conduct a thorough, precise study of the algorithm in a high-dimensional setting via an asymptotic analysis using the replica method. Our approach reveals a surprisingly simple behavior of the algorithm: Ignoring one of the two types of information transferred to the fine-tuning stage has little effect on generalization performance, implying that efforts for hyperparameter selection can be significantly reduced. Our theoretical findings are also empirically supported by applications on real-world and semi-artificial datasets using the IMDb and MNIST datasets, respectively.

Tomoyuki Obuchi, Toshiyuki Tanaka

A toy model of binary classification is studied with the aim of clarifying the class-wise resampling/reweighting effect on the feature learning performance under the presence of class imbalance. In the analysis, a high-dimensional limit of the input space is taken while keeping the ratio of the dataset size against the input dimension finite and the non-rigorous replica method from statistical mechanics is employed. The result shows that there exists a case in which the no resampling/reweighting situation gives the best feature learning performance irrespectively of the choice of losses or classifiers, supporting recent findings in Cao et al. (2019); Kang et al. (2019). It is also revealed that the key of the result is the symmetry of the loss and the problem setting. Inspired by this, we propose a further simplified model exhibiting the same property in the multiclass setting. These clarify when the class-wise resampling/reweighting becomes effective in imbalanced classification.

Xiaosi Gu, Ayaka Sakata, Tomoyuki Obuchi

We consider sparse signal reconstruction via minimization of the smoothly clipped absolute deviation (SCAD) penalty, and develop one-step replica-symmetry-breaking (1RSB) extensions of approximate message passing (AMP), termed 1RSB-AMP. Starting from the 1RSB formulation of belief propagation, we derive explicit update rules of 1RSB-AMP together with the corresponding state evolution (1RSB-SE) equations. A detailed comparison shows that 1RSB-AMP and 1RSB-SE agree remarkably well at the macroscopic level, even in parameter regions where replica-symmetric (RS) AMP, termed RS-AMP, diverges and where the 1RSB description itself is not expected to be thermodynamically exact. Fixed-point analysis of 1RSB-SE reveals a phase diagram consisting of success, failure, and diverging phases, as in the RS case. However, the diverging-region boundary now depends on the Parisi parameter due to the 1RSB ansatz, and we propose a new criterion -- minimizing the size of the diverging region -- rather than the conventional zero-complexity condition, to determine its value. Combining this criterion with the nonconvexity-control (NCC) protocol proposed in a previous RS study improves the algorithmic limit of perfect reconstruction compared with RS-AMP. Numerical solutions of 1RSB-SE and experiments with 1RSB-AMP confirm that this improved limit is achieved in practice, though the gain is modest and remains slightly inferior to the Bayes-optimal threshold. We also report the behavior of thermodynamic quantities -- overlaps, free entropy, complexity, and the non-self-averaging susceptibility -- that characterize the 1RSB phase in this problem.

Angelo Giorgio Cavaliere, Riki Nagasawa, Shuta Yokoi et al.

We consider tensor factorizations based on sparse measurements of the tensor components. The measurements are designed in a way that the underlying graph of interactions is a random graph. The setup will be useful in cases where a substantial amount of data is missing, as in recommendation systems heavily used in social network services. In order to obtain theoretical insights on the setup, we consider statistical inference of the tensor factorization in a high dimensional limit, which we call as dense limit, where the graphs are large and dense but not fully connected. We build message-passing algorithms and test them in a Bayes optimal teacher-student setting. We also develop a replica theory, which becomes exact in the dense limit,to examine the performance of statistical inference.

Xiaosi Gu, Tomoyuki Obuchi

Semi-supervised learning (SSL) is a machine learning methodology that leverages unlabeled data in conjunction with a limited amount of labeled data. Although SSL has been applied in various applications and its effectiveness has been empirically demonstrated, it is still not fully understood when and why SSL performs well. Some existing theoretical studies have attempted to address this issue by modeling classification problems using the so-called Gaussian Mixture Model (GMM). These studies provide notable and insightful interpretations. However, their analyses are focused on specific purposes, and a thorough investigation of the properties of GMM in the context of SSL has been lacking. In this paper, we conduct such a detailed analysis of the properties of the high-dimensional GMM for binary classification in the SSL setting. To this end, we employ the approximate message passing and state evolution methods, which are widely used in high-dimensional settings and originate from statistical mechanics. We deal with two estimation approaches: the Bayesian one and the $\ell_2$-regularized maximum likelihood estimation (RMLE). We conduct a comprehensive comparison between these two approaches, examining aspects such as the global phase diagram, estimation error for the parameters, and prediction error for the labels. A specific comparison is made between the Bayes-optimal (BO) estimator and RMLE, as the BO setting provides optimal estimation performance and is ideal as a benchmark. Our analysis shows that with appropriate regularizations, RMLE can achieve near-optimal performance in terms of both the estimation error and prediction error, especially when there is a large amount of unlabeled data. These results demonstrate that the $\ell_2$ regularization term plays an effective role in estimation and prediction in SSL approaches.

Xiangming Meng, Tomoyuki Obuchi, Yoshiyuki Kabashima

We theoretically analyze the model selection consistency of least absolute shrinkage and selection operator (Lasso), both with and without post-thresholding, for high-dimensional Ising models. For random regular (RR) graphs of size $p$ with regular node degree $d$ and uniform couplings $θ_0$, it is rigorously proved that Lasso \textit{without post-thresholding} is model selection consistent in the whole paramagnetic phase with the same order of sample complexity $n=Ω{(d^3\log{p})}$ as that of $\ell_1$-regularized logistic regression ($\ell_1$-LogR). This result is consistent with the conjecture in Meng, Obuchi, and Kabashima 2021 using the non-rigorous replica method from statistical physics and thus complements it with a rigorous proof. For general tree-like graphs, it is demonstrated that the same result as RR graphs can be obtained under mild assumptions of the dependency condition and incoherence condition. Moreover, we provide a rigorous proof of the model selection consistency of Lasso with post-thresholding for general tree-like graphs in the paramagnetic phase without further assumptions on the dependency and incoherence conditions. Experimental results agree well with our theoretical analysis.

Xiangming Meng, Tomoyuki Obuchi, Yoshiyuki Kabashima

We theoretically analyze the typical learning performance of $\ell_{1}$-regularized linear regression ($\ell_1$-LinR) for Ising model selection using the replica method from statistical mechanics. For typical random regular graphs in the paramagnetic phase, an accurate estimate of the typical sample complexity of $\ell_1$-LinR is obtained. Remarkably, despite the model misspecification, $\ell_1$-LinR is model selection consistent with the same order of sample complexity as $\ell_{1}$-regularized logistic regression ($\ell_1$-LogR), i.e., $M=\mathcal{O}\left(\log N\right)$, where $N$ is the number of variables of the Ising model. Moreover, we provide an efficient method to accurately predict the non-asymptotic behavior of $\ell_1$-LinR for moderate $M, N$, such as precision and recall. Simulations show a fairly good agreement between theoretical predictions and experimental results, even for graphs with many loops, which supports our findings. Although this paper mainly focuses on $\ell_1$-LinR, our method is readily applicable for precisely characterizing the typical learning performances of a wide class of $\ell_{1}$-regularized $M$-estimators including $\ell_1$-LogR and interaction screening.

Xiangming Meng, Tomoyuki Obuchi, Yoshiyuki Kabashima

The inference performance of the pseudolikelihood method is discussed in the framework of the inverse Ising problem when the $\ell_2$-regularized (ridge) linear regression is adopted. This setup is introduced for theoretically investigating the situation where the data generation model is different from the inference one, namely the model mismatch situation. In the teacher-student scenario under the assumption that the teacher couplings are sparse, the analysis is conducted using the replica and cavity methods, with a special focus on whether the presence/absence of teacher couplings is correctly inferred or not. The result indicates that despite the model mismatch, one can perfectly identify the network structure using naive linear regression without regularization when the number of spins $N$ is smaller than the dataset size $M$, in the thermodynamic limit $N\to \infty$. Further, to access the underdetermined region $M < N$, we examine the effect of the $\ell_2$ regularization, and find that biases appear in all the coupling estimates, preventing the perfect identification of the network structure. We, however, find that the biases are shown to decay exponentially fast as the distance from the center spin chosen in the pseudolikelihood method grows. Based on this finding, we propose a two-stage estimator: In the first stage, the ridge regression is used and the estimates are pruned by a relatively small threshold; in the second stage the naive linear regression is conducted only on the remaining couplings, and the resultant estimates are again pruned by another relatively large threshold. This estimator with the appropriate regularization coefficient and thresholds is shown to achieve the perfect identification of the network structure even in $0<M/N<1$. Results of extensive numerical experiments support these findings.

Kao Hayashi, Tomoyuki Obuchi, Yoshiyuki Kabashima

We propose a Monte-Carlo-based method for reconstructing sparse signals in the formulation of sparse linear regression in a high-dimensional setting. The basic idea of this algorithm is to explicitly select variables or covariates to represent a given data vector or responses and accept randomly generated updates of that selection if and only if the energy or cost function decreases. This algorithm is called the greedy Monte-Carlo (GMC) search algorithm. Its performance is examined via numerical experiments, which suggests that in the noiseless case, GMC can achieve perfect reconstruction in undersampling situations of a reasonable level: it can outperform the $\ell_1$ relaxation but does not reach the algorithmic limit of MC-based methods theoretically clarified by an earlier analysis. The necessary computational time is also examined and compared with that of an algorithm using simulated annealing. Additionally, experiments on the noisy case are conducted on synthetic datasets and on a real-world dataset, supporting the practicality of GMC.

Alia Abbara, Yoshiyuki Kabashima, Tomoyuki Obuchi et al.

We investigate the learning performance of the pseudolikelihood maximization method for inverse Ising problems. In the teacher-student scenario under the assumption that the teacher's couplings are sparse and the student does not know the graphical structure, the learning curve and order parameters are assessed in the typical case using the replica and cavity methods from statistical mechanics. Our formulation is also applicable to a certain class of cost functions having locality; the standard likelihood does not belong to that class. The derived analytical formulas indicate that the perfect inference of the presence/absence of the teacher's couplings is possible in the thermodynamic limit taking the number of spins $N$ as infinity while keeping the dataset size $M$ proportional to $N$, as long as $α=M/N > 2$. Meanwhile, the formulas also show that the estimated coupling values corresponding to the truly existing ones in the teacher tend to be overestimated in the absolute value, manifesting the presence of estimation bias. These results are considered to be exact in the thermodynamic limit on locally tree-like networks, such as the regular random or Erdős--Rényi graphs. Numerical simulation results fully support the theoretical predictions. Additional biases in the estimators on loopy graphs are also discussed.

Muneki Yasuda, Tomoyuki Obuchi

In this study, we consider an empirical Bayes method for Boltzmann machines and propose an algorithm for it. The empirical Bayes method allows estimation of the values of the hyperparameters of the Boltzmann machine by maximizing a specific likelihood function referred to as the empirical Bayes likelihood function in this study. However, the maximization is computationally hard because the empirical Bayes likelihood function involves intractable integrations of the partition function. The proposed algorithm avoids this computational problem by using the replica method and the Plefka expansion. Our method does not require any iterative procedures and is quite simple and fast, though it introduces a bias to the estimate, which exhibits an unnatural behavior with respect to the size of the dataset. This peculiar behavior is supposed to be due to the approximate treatment by the Plefka expansion. A possible extension to overcome this behavior is also discussed.

Tomoyuki Obuchi, Ayaka Sakata

We investigate the signal reconstruction performance of sparse linear regression in the presence of noise when piecewise continuous nonconvex penalties are used. Among such penalties, we focus on the SCAD penalty. The contributions of this study are three-fold: We first present a theoretical analysis of a typical reconstruction performance, using the replica method, under the assumption that each component of the design matrix is given as an independent and identically distributed (i.i.d.) Gaussian variable. This clarifies the superiority of the SCAD estimator compared with $\ell_1$ in a wide parameter range, although the nonconvex nature of the penalty tends to lead to solution multiplicity in certain regions. This multiplicity is shown to be connected to replica symmetry breaking in the spin-glass theory. We also show that the global minimum of the mean square error between the estimator and the true signal is located in the replica symmetric phase. Second, we develop an approximate formula efficiently computing the cross-validation error without actually conducting the cross-validation, which is also applicable to the non-i.i.d. design matrices. It is shown that this formula is only applicable to the unique solution region and tends to be unstable in the multiple solution region. We implement instability detection procedures, which allows the approximate formula to stand alone and resultantly enables us to draw phase diagrams for any specific dataset. Third, we propose an annealing procedure, called nonconvexity annealing, to obtain the solution path efficiently. Numerical simulations are conducted on simulated datasets to examine these results to verify the theoretical results consistency and the approximate formula efficiency. Another numerical experiment on a real-world dataset is conducted; its results are consistent with those of earlier studies using the $\ell_0$ formulation.

Ayaka Sakata, Tomoyuki Obuchi

We consider compressed sensing formulated as a minimization problem of nonconvex sparse penalties, Smoothly Clipped Absolute deviation (SCAD) and Minimax Concave Penalty (MCP). The nonconvexity of these penalties is controlled by nonconvexity parameters, and L1 penalty is contained as a limit with respect to these parameters. The analytically derived reconstruction limit overcomes that of L1 and the algorithmic limit in the Bayes-optimal setting, when the nonconvexity parameters have suitable values. However, for small nonconvexity parameters, where the reconstruction of the relatively dense signals is theoretically guaranteed, the corresponding approximate message passing (AMP) cannot achieve perfect reconstruction. We identify that the shrinks in the basin of attraction to the perfect reconstruction causes the discrepancy between the AMP and corresponding theory using state evolution. A part of the discrepancy is resolved by introducing the control of the nonconvexity parameters to guide the AMP trajectory to the basin of the attraction.

Tatsuro Kawamoto, Masashi Tsubaki, Tomoyuki Obuchi

A theoretical performance analysis of the graph neural network (GNN) is presented. For classification tasks, the neural network approach has the advantage in terms of flexibility that it can be employed in a data-driven manner, whereas Bayesian inference requires the assumption of a specific model. A fundamental question is then whether GNN has a high accuracy in addition to this flexibility. Moreover, whether the achieved performance is predominately a result of the backpropagation or the architecture itself is a matter of considerable interest. To gain a better insight into these questions, a mean-field theory of a minimal GNN architecture is developed for the graph partitioning problem. This demonstrates a good agreement with numerical experiments.

Tomoyuki Obuchi, Yoshinori Nakanishi-Ohno, Masato Okada et al.

An algorithmic limit of compressed sensing or related variable-selection problems is analytically evaluated when a design matrix is given by an overcomplete random matrix. The replica method from statistical mechanics is employed to derive the result. The analysis is conducted through evaluation of the entropy, an exponential rate of the number of combinations of variables giving a specific value of fit error to given data which is assumed to be generated from a linear process using the design matrix. This yields the typical achievable limit of the fit error when solving a representative $\ell_0$ problem and includes the presence of unfavourable phase transitions preventing local search algorithms from reaching the minimum-error configuration. The associated phase diagrams are presented. A noteworthy outcome of the phase diagrams is that there exists a wide parameter region where any phase transition is absent from the high temperature to the lowest temperature at which the minimum-error configuration or the ground state is reached. This implies that certain local search algorithms can find the ground state with moderate computational costs in that region. Another noteworthy result is the presence of the random first-order transition in the strong noise case. The theoretical evaluation of the entropy is confirmed by extensive numerical methods using the exchange Monte Carlo and the multi-histogram methods. Another numerical test based on a metaheuristic optimisation algorithm called simulated annealing is conducted, which well supports the theoretical predictions on the local search algorithms. In the successful region with no phase transition, the computational cost of the simulated annealing to reach the ground state is estimated as the third order polynomial of the model dimensionality.

Tomoyuki Obuchi, Yoshiyuki Kabashima

An approximate method for conducting resampling in Lasso, the $\ell_1$ penalized linear regression, in a semi-analytic manner is developed, whereby the average over the resampled datasets is directly computed without repeated numerical sampling, thus enabling an inference free of the statistical fluctuations due to sampling finiteness, as well as a significant reduction of computational time. The proposed method is based on a message passing type algorithm, and its fast convergence is guaranteed by the state evolution analysis, when covariates are provided as zero-mean independently and identically distributed Gaussian random variables. It is employed to implement bootstrapped Lasso (Bolasso) and stability selection, both of which are variable selection methods using resampling in conjunction with Lasso, and resolves their disadvantage regarding computational cost. To examine approximation accuracy and efficiency, numerical experiments were carried out using simulated datasets. Moreover, an application to a real-world dataset, the wine quality dataset, is presented. To process such real-world datasets, an objective criterion for determining the relevance of selected variables is also introduced by the addition of noise variables and resampling.

Tomoyuki Obuchi, Yoshiyuki Kabashima

We develop an approximate formula for evaluating a cross-validation estimator of predictive likelihood for multinomial logistic regression regularized by an $\ell_1$-norm. This allows us to avoid repeated optimizations required for literally conducting cross-validation; hence, the computational time can be significantly reduced. The formula is derived through a perturbative approach employing the largeness of the data size and the model dimensionality. An extension to the elastic net regularization is also addressed. The usefulness of the approximate formula is demonstrated on simulated data and the ISOLET dataset from the UCI machine learning repository.

Yoshiyuki Kabashima, Tomoyuki Obuchi, Makoto Uemura

Cross-validation (CV) is a technique for evaluating the ability of statistical models/learning systems based on a given data set. Despite its wide applicability, the rather heavy computational cost can prevent its use as the system size grows. To resolve this difficulty in the case of Bayesian linear regression, we develop a formula for evaluating the leave-one-out CV error approximately without actually performing CV. The usefulness of the developed formula is tested by statistical mechanical analysis for a synthetic model. This is confirmed by application to a real-world supernova data set as well.

Tomoyuki Obuchi, Hirokazu Koma, Muneki Yasuda

Prior distributions of binarized natural images are learned by using a Boltzmann machine. According the results of this study, there emerges a structure with two sublattices in the interactions, and the nearest-neighbor and next-nearest-neighbor interactions correspondingly take two discriminative values, which reflects the individual characteristics of the three sets of pictures that we process. Meanwhile, in a longer spatial scale, a longer-range, although still rapidly decaying, ferromagnetic interaction commonly appears in all cases. The characteristic length scale of the interactions is universally up to approximately four lattice spacings $ξ\approx 4$. These results are derived by using the mean-field method, which effectively reduces the computational time required in a Boltzmann machine. An improved mean-field method called the Bethe approximation also gives the same results, as well as the Monte Carlo method does for small size images. These reinforce the validity of our analysis and findings. Relations to criticality, frustration, and simple-cell receptive fields are also discussed.